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Summary Geometry Related PDB entries

E7A

Summary

Name:	(10R,12S)-12-[(1R)-1,2-dihydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide
Formula:	C23 H36 N2 O5
Formal charge:	0
Formula weight:	420.542 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(10R,12S)-12-[(1R)-1,2-dihydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide
OpenEye OEToolkits	2.0.6	(10~{R},12~{S})-12-[(1~{R})-1,2-bis(oxidanyl)ethyl]-~{N},~{N},10-trimethyl-14-oxidanylidene-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(C(C1CC(CCCCCCCOc2cc(C(N1)=O)cc(c2)C(=O)N(C)C)C)O)O
InChI	InChI	1.03	InChI=1S/C23H36N2O5/c1-16-9-7-5-4-6-8-10-30-19-13-17(12-18(14-19)23(29)25(2)3)22(28)24-20(11-16)21(27)15-26/h12-14,16,20-21,26-27H,4-11,15H2,1-3H3,(H,24,28)/t16-,20+,21+/m1/s1
InChIKey	InChI	1.03	FIDGRIKGIUHGAW-CZAAIQMYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CCCCCCCOc2cc(cc(c2)C(=O)N(C)C)C(=O)N[C@@H](C1)[C@@H](O)CO
SMILES	CACTVS	3.385	C[CH]1CCCCCCCOc2cc(cc(c2)C(=O)N(C)C)C(=O)N[CH](C1)[CH](O)CO
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@H]1CCCCCCCOc2cc(cc(c2)C(=O)N(C)C)C(=O)N[C@@H](C1)[C@H](CO)O
SMILES	OpenEye OEToolkits	2.0.6	CC1CCCCCCCOc2cc(cc(c2)C(=O)N(C)C)C(=O)NC(C1)C(CO)O

223790

數據於2024-08-14公開中

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